# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 21:15:21 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1C)[S](=O)(=O)Nc2ccc(F)cc2C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QE5  QE5  '2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid'  ligand  35  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QE5
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 QE5  CAB  C  CH3    0  -0.734  -33.8032  -29.8944  -15.0943
 QE5  CAQ  C  CR6    0   0.082  -33.5827  -29.1312  -16.3657
 QE5  CAL  C  CR16   0  -0.278  -32.5907  -28.1641  -16.4401
 QE5  CAP  C  CR6    0   0.079  -34.3816  -29.3813  -17.4941
 QE5  CAA  C  CH3    0  -0.735  -35.4604  -30.4186  -17.4419
 QE5  CAH  C  CR16   0  -0.284  -34.1630  -28.6520  -18.6573
 QE5  CAK  C  CR16   0  -0.241  -33.1768  -27.6792  -18.7312
 QE5  CAT  C  CR6    0  -0.199  -32.3927  -27.4468  -17.6148
 QE5  SAV  S  S      0   1.347  -31.1788  -26.1564  -17.6357
 QE5  OAD  O  OS     0  -0.659  -29.9786  -26.6038  -16.9464
 QE5  OAE  O  OS     0  -0.649  -31.0665  -25.6720  -19.0028
 QE5  NAN  N  NC1    0  -0.825  -31.8040  -24.9547  -16.6840
 QE5  CAS  C  CR6    0   0.245  -33.1376  -24.5359  -16.8993
 QE5  CAJ  C  CR16   0  -0.255  -33.5156  -23.9477  -18.1041
 QE5  CAI  C  CR16   0  -0.416  -34.8198  -23.5285  -18.3079
 QE5  CAR  C  CR6    0   0.542  -35.7327  -23.6923  -17.2849
 QE5  FAG  F  F      0  -0.319  -36.9997  -23.2782  -17.4679
 QE5  CAM  C  CR16   0  -0.465  -35.3816  -24.2596  -16.0800
 QE5  CAU  C  CR6    0  -0.139  -34.0773  -24.6969  -15.8684
 QE5  CAO  C  C      0   0.476  -33.7285  -25.3093  -14.5125
 QE5  OAF  O  OC    -1  -0.540  -34.6668  -25.5822  -13.7591
 QE5  OAC  O  O      0  -0.596  -32.5027  -25.4764  -14.2675
 QE5  H1   H  HCH3   0   0.249  -33.6759  -30.9681  -15.2453
 QE5  H2   H  HCH3   0   0.255  -33.1079  -29.5816  -14.3172
 QE5  H3   H  HCH3   0   0.249  -34.8164  -29.7475  -14.7150
 QE5  H4   H  HCR6   0   0.271  -31.9819  -27.9648  -15.5669
 QE5  H5   H  HCH3   0   0.251  -35.0562  -31.4016  -17.1918
 QE5  H6   H  HCH3   0   0.251  -36.2024  -30.1808  -16.6768
 QE5  H7   H  HCH3   0   0.255  -35.9782  -30.5008  -18.3959
 QE5  H8   H  HCR6   0   0.258  -34.7782  -28.8449  -19.5276
 QE5  H9   H  HCR6   0   0.274  -33.0314  -27.1223  -19.6460
 QE5  H10  H  HNC1   0   0.421  -31.7343  -25.2020  -15.6629
 QE5  H11  H  HCR6   0   0.276  -32.7866  -23.8020  -18.8880
 QE5  H12  H  HCR6   0   0.280  -35.1121  -23.0704  -19.2437
 QE5  H13  H  HCR6   0   0.273  -36.1184  -24.3747  -15.2961

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 QE5  OAE  SAV  double    1.455  0.020  1.455
 QE5  CAK  CAH  aromatic  1.387  0.020  1.387
 QE5  CAK  CAT  aromatic  1.384  0.020  1.384
 QE5  CAH  CAP  aromatic  1.390  0.020  1.390
 QE5  CAI  CAJ  aromatic  1.385  0.020  1.385
 QE5  CAI  CAR  aromatic  1.381  0.020  1.381
 QE5  CAJ  CAS  aromatic  1.393  0.020  1.393
 QE5  SAV  CAT  single    1.772  0.020  1.772
 QE5  SAV  OAD  double    1.455  0.020  1.455
 QE5  SAV  NAN  single    1.655  0.020  1.655
 QE5  CAT  CAL  aromatic  1.391  0.020  1.391
 QE5  FAG  CAR  single    1.345  0.020  1.345
 QE5  CAP  CAA  single    1.498  0.020  1.498
 QE5  CAP  CAQ  aromatic  1.405  0.020  1.405
 QE5  CAR  CAM  aromatic  1.377  0.020  1.377
 QE5  CAS  NAN  single    1.414  0.020  1.414
 QE5  CAS  CAU  aromatic  1.404  0.020  1.404
 QE5  CAL  CAQ  aromatic  1.387  0.020  1.387
 QE5  CAQ  CAB  single    1.499  0.020  1.499
 QE5  CAM  CAU  aromatic  1.392  0.020  1.392
 QE5  CAU  CAO  single    1.528  0.020  1.528
 QE5  CAO  OAC  deloc     1.261  0.020  1.261
 QE5  CAO  OAF  deloc     1.234  0.020  1.234
 QE5  CAB  H1   single    0.970  0.020  1.090
 QE5  CAB  H2   single    0.970  0.020  1.090
 QE5  CAB  H3   single    0.970  0.020  1.090
 QE5  CAL  H4   single    0.930  0.020  1.080
 QE5  CAA  H5   single    0.970  0.020  1.090
 QE5  CAA  H6   single    0.970  0.020  1.090
 QE5  CAA  H7   single    0.970  0.020  1.090
 QE5  CAH  H8   single    0.930  0.020  1.080
 QE5  CAK  H9   single    0.930  0.020  1.080
 QE5  NAN  H10  single    0.890  0.020  1.040
 QE5  CAJ  H11  single    0.930  0.020  1.080
 QE5  CAI  H12  single    0.930  0.020  1.080
 QE5  CAM  H13  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 QE5  H3   CAB  H2   107.82  3.000
 QE5  H3   CAB  H1   106.78  3.000
 QE5  H2   CAB  H1   107.87  3.000
 QE5  H3   CAB  CAQ  111.26  3.000
 QE5  H2   CAB  CAQ  111.42  3.000
 QE5  H1   CAB  CAQ  111.48  3.000
 QE5  CAP  CAQ  CAL  119.18  3.000
 QE5  CAL  CAQ  CAB  120.37  3.000
 QE5  CAP  CAQ  CAB  120.45  3.000
 QE5  H4   CAL  CAT  120.41  3.000
 QE5  H4   CAL  CAQ  119.14  3.000
 QE5  CAT  CAL  CAQ  120.44  3.000
 QE5  CAH  CAP  CAA  120.38  3.000
 QE5  CAA  CAP  CAQ  120.33  3.000
 QE5  CAH  CAP  CAQ  119.29  3.000
 QE5  H7   CAA  H6   107.89  3.000
 QE5  H7   CAA  H5   107.99  3.000
 QE5  H6   CAA  H5   106.69  3.000
 QE5  H7   CAA  CAP  111.38  3.000
 QE5  H6   CAA  CAP  111.28  3.000
 QE5  H5   CAA  CAP  111.40  3.000
 QE5  H8   CAH  CAK  119.07  3.000
 QE5  H8   CAH  CAP  119.31  3.000
 QE5  CAK  CAH  CAP  121.61  3.000
 QE5  H9   CAK  CAT  121.34  3.000
 QE5  H9   CAK  CAH  120.13  3.000
 QE5  CAT  CAK  CAH  118.52  3.000
 QE5  SAV  CAT  CAK  120.06  3.000
 QE5  SAV  CAT  CAL  118.89  3.000
 QE5  CAK  CAT  CAL  120.95  3.000
 QE5  NAN  SAV  OAE  109.13  3.000
 QE5  NAN  SAV  OAD  105.21  3.000
 QE5  OAE  SAV  OAD  118.95  3.000
 QE5  NAN  SAV  CAT  105.26  3.000
 QE5  OAD  SAV  CAT  109.62  3.000
 QE5  OAE  SAV  CAT  107.85  3.000
 QE5  H10  NAN  CAS  106.23  3.000
 QE5  H10  NAN  SAV  111.23  3.000
 QE5  CAS  NAN  SAV  118.92  3.000
 QE5  CAU  CAS  CAJ  120.12  3.000
 QE5  CAU  CAS  NAN  119.03  3.000
 QE5  CAJ  CAS  NAN  120.84  3.000
 QE5  H11  CAJ  CAI  119.20  3.000
 QE5  H11  CAJ  CAS  120.09  3.000
 QE5  CAI  CAJ  CAS  120.71  3.000
 QE5  H12  CAI  CAR  120.81  3.000
 QE5  H12  CAI  CAJ  120.65  3.000
 QE5  CAR  CAI  CAJ  118.53  3.000
 QE5  CAM  CAR  FAG  119.06  3.000
 QE5  CAM  CAR  CAI  121.90  3.000
 QE5  FAG  CAR  CAI  119.03  3.000
 QE5  H13  CAM  CAU  119.65  3.000
 QE5  H13  CAM  CAR  120.27  3.000
 QE5  CAU  CAM  CAR  120.08  3.000
 QE5  CAO  CAU  CAM  118.34  3.000
 QE5  CAO  CAU  CAS  123.00  3.000
 QE5  CAM  CAU  CAS  118.65  3.000
 QE5  OAC  CAO  OAF  126.24  3.000
 QE5  OAF  CAO  CAU  117.18  3.000
 QE5  OAC  CAO  CAU  116.57  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 QE5  CONST_01  CAK  CAH  CAP  CAQ     0.00   0.0  0
 QE5  CONST_02  CAK  CAT  CAL  CAQ     0.00   0.0  0
 QE5  CONST_03  CAH  CAK  CAT  CAL     0.00   0.0  0
 QE5  CONST_04  CAH  CAP  CAQ  CAL     0.00   0.0  0
 QE5  CONST_05  CAT  CAK  CAH  CAP     0.00   0.0  0
 QE5  CONST_06  CAT  CAL  CAQ  CAP     0.00   0.0  0
 QE5  CONST_07  CAR  CAI  CAJ  CAS     0.00   0.0  0
 QE5  CONST_08  CAR  CAM  CAU  CAS     0.00   0.0  0
 QE5  CONST_09  CAM  CAR  CAI  CAJ     0.00   0.0  0
 QE5  CONST_10  CAM  CAU  CAS  CAJ     0.00   0.0  0
 QE5  CONST_11  CAU  CAS  CAJ  CAI     0.00   0.0  0
 QE5  CONST_12  CAU  CAM  CAR  CAI     0.00   0.0  0
 QE5  CONST_13  CAH  CAP  CAQ  CAB   180.00   0.0  0
 QE5  CONST_14  CAT  CAL  CAQ  CAB   180.00   0.0  0
 QE5  CONST_15  SAV  CAT  CAL  CAQ   180.00   0.0  0
 QE5  CONST_16  CAA  CAP  CAQ  CAL   180.00   0.0  0
 QE5  CONST_17  CAK  CAH  CAP  CAA   180.00   0.0  0
 QE5  CONST_18  SAV  CAT  CAK  CAH   180.00   0.0  0
 QE5  CONST_19  CAI  CAJ  CAS  NAN   180.00   0.0  0
 QE5  CONST_20  CAM  CAU  CAS  NAN   180.00   0.0  0
 QE5  CONST_21  FAG  CAR  CAI  CAJ   180.00   0.0  0
 QE5  CONST_22  CAO  CAU  CAS  CAJ   180.00   0.0  0
 QE5  CONST_23  CAO  CAU  CAM  CAR   180.00   0.0  0
 QE5  CONST_24  CAU  CAM  CAR  FAG   180.00   0.0  0
 QE5  CONST_25  H8   CAH  CAP  CAQ   180.00   0.0  0
 QE5  CONST_26  H9   CAK  CAT  CAL   180.00   0.0  0
 QE5  CONST_27  H4   CAL  CAQ  CAP   180.00   0.0  0
 QE5  CONST_28  H12  CAI  CAJ  CAS   180.00   0.0  0
 QE5  CONST_29  H13  CAM  CAU  CAS   180.00   0.0  0
 QE5  CONST_30  H11  CAJ  CAI  CAR   180.00   0.0  0
 QE5  CONST_33  H10  NAN  CAS  CAJ   180.00   0.0  0
 QE5  Var_01    OAE  SAV  CAT  CAL   173.83  30.0  2
 QE5  Var_02    CAS  NAN  SAV  CAT   -48.84  30.0  3
 QE5  Var_03    OAC  CAO  CAU  CAS    11.03  30.0  2
 QE5  Var_04    H5   CAA  CAP  CAQ   -58.62  30.0  2
 QE5  Var_05    H1   CAB  CAQ  CAL  -120.68  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 QE5  plan-1  CAB  0.020
 QE5  plan-1  CAQ  0.020
 QE5  plan-1  CAL  0.020
 QE5  plan-1  CAP  0.020
 QE5  plan-1  CAA  0.020
 QE5  plan-1  CAH  0.020
 QE5  plan-1  CAK  0.020
 QE5  plan-1  CAT  0.020
 QE5  plan-1  SAV  0.020
 QE5  plan-1  H4   0.020
 QE5  plan-1  H8   0.020
 QE5  plan-1  H9   0.020
 QE5  plan-2  NAN  0.020
 QE5  plan-2  CAS  0.020
 QE5  plan-2  CAJ  0.020
 QE5  plan-2  CAI  0.020
 QE5  plan-2  CAR  0.020
 QE5  plan-2  FAG  0.020
 QE5  plan-2  CAM  0.020
 QE5  plan-2  CAU  0.020
 QE5  plan-2  CAO  0.020
 QE5  plan-2  H11  0.020
 QE5  plan-2  H12  0.020
 QE5  plan-2  H13  0.020
 QE5  plan-3  SAV  0.020
 QE5  plan-3  NAN  0.020
 QE5  plan-3  CAS  0.020
 QE5  plan-3  H10  0.020
 QE5  plan-4  CAU  0.020
 QE5  plan-4  CAO  0.020
 QE5  plan-4  OAF  0.020
 QE5  plan-4  OAC  0.020

